2-(tert-butylsulfonylamino)-4-methoxybenzoic acid

C12H17NO5S — CID 113303117

IUPAC2-(tert-butylsulfonylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C12H17NO5S/c1-12(2,3)19(16,17)13-10-7-8(18-4)5-6-9(10)11(14)15/h5-7,13H,1-4H3,(H,14,15)
InChIKeyDTSVTGOXBJJMPA-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.93
Rot. Bonds4

About 2-(tert-butylsulfonylamino)-4-methoxybenzoic acid

2-(tert-butylsulfonylamino)-4-methoxybenzoic acid (PubChem CID 113303117) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(tert-butylsulfonylamino)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(tert-butylsulfonylamino)-4-methoxybenzoic acid
PubChem CID113303117
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-(tert-butylsulfonylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C12H17NO5S/c1-12(2,3)19(16,17)13-10-7-8(18-4)5-6-9(10)11(14)15/h5-7,13H,1-4H3,(H,14,15)
InChIKeyDTSVTGOXBJJMPA-UHFFFAOYSA-N
XLogP1.93
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(tert-butylsulfonylamino)-4-chlorobenzoic acid
CID 63688405
2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid
CID 115411259
2-(cyclopropylsulfonylamino)-4-methoxybenzoic acid
CID 78920269
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid
CID 63688592
2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid
CID 153282074
N-(2-amino-4-methoxyphenyl)-2-methylpropane-2-sulfonamide
CID 63688397
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid
CID 114009470
2-(2,2-dimethylhydrazinyl)-4-methoxybenzoic acid
CID 83025083
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid
CID 115411628
2-[(5-fluoro-3-pyridinyl)sulfonylamino]-4-methoxybenzoic acid
CID 138041129

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfonylamino)-4-methoxybenzoic acid?
The IUPAC name of 2-(tert-butylsulfonylamino)-4-methoxybenzoic acid (CID 113303117) is 2-(tert-butylsulfonylamino)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(tert-butylsulfonylamino)-4-methoxybenzoic acid?
The canonical SMILES for 2-(tert-butylsulfonylamino)-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 2-(tert-butylsulfonylamino)-4-methoxybenzoic acid?
The InChIKey is DTSVTGOXBJJMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-12(2,3)19(16,17)13-10-7-8(18-4)5-6-9(10)11(14)15/h5-7,13H,1-4H3,(H,14,15).
What are the key properties of 2-(tert-butylsulfonylamino)-4-methoxybenzoic acid?
2-(tert-butylsulfonylamino)-4-methoxybenzoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfonylamino)-4-methoxybenzoic acid is sourced from PubChem (CID 113303117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).